Nature of problem:Molecular dynamics simulation of BN2D or 'Mercedes Benz' water model.

Solution method:A BN2D water model [2], microcanonical (NVE) and isothermal-isobaric (NPT) ensembles with velocity-Verlet and Predictor-Corrector integration [1] respectively. Rotational degree of freedom is treated differently in NVE and NPT ensembles due to the nature of the model.